(Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile

C24H21N5OS2 — CID 135920915

About (Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile (PubChem CID 135920915) has the molecular formula C24H21N5OS2 and a molecular weight of 459.60 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile
• PubChem CID: 135920915
• Molecular Formula: C24H21N5OS2
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.12
• IUPAC Name: (Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile
• SMILES: CC(Sc1nnc(C2CC2)n1Cc1ccccc1)/C(O)=C(\C#N)c1nc2ccccc2s1
• InChI: InChI=1S/C24H21N5OS2/c1-15(21(30)18(13-25)23-26-19-9-5-6-10-20(19)32-23)31-24-28-27-22(17-11-12-17)29(24)14-16-7-3-2-4-8-16/h2-10,15,17,30H,11-12,14H2,1H3/b21-18-
• InChIKey: OKDYZZAVTOOSMJ-UZYVYHOESA-N
• XLogP: 5.79
• TPSA: 87.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile?

The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile (CID 135920915) is (Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile.

What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile?

The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile is CC(Sc1nnc(C2CC2)n1Cc1ccccc1)/C(O)=C(\C#N)c1nc2ccccc2s1.

What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile?

The InChIKey is OKDYZZAVTOOSMJ-UZYVYHOESA-N. The full InChI is InChI=1S/C24H21N5OS2/c1-15(21(30)18(13-25)23-26-19-9-5-6-10-20(19)32-23)31-24-28-27-22(17-11-12-17)29(24)14-16-7-3-2-4-8-16/h2-10,15,17,30H,11-12,14H2,1H3/b21-18-.

What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile?

(Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile has a molecular weight of 459.60 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135920915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).